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3D Magnetization Reconstruction for Lorentz Microscopy using Differential programming

Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1756-1757页

作者： McCray, Arthur R C Cherukara, Mathew Petford-Long, Amanda K. Phatak, Charudatta Materials Science Division Argonne National Laboratory Lemont IL United States Applied Physics Program Northwestern University Evanston IL United States Advanced Photon Source Argonne National Laboratory Lemont IL United States Department of Materials Science and Engineering Northwestern University Evanston IL United States

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RadonPy:automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

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npj Computational materials 2022年第1期8卷 2155-2169页

作者： Yoshihiro Hayashi Junichiro Shiomi Junko Morikawa Ryo Yoshida The Institute of Statistical Mathematics(ISM) Research Organization of Information and Systems10-3 Midori-choTachikawaTokyo190-8562Japan Department of Mechanical Engineering The University of Tokyo7-3-1 HongoBunkyoTokyo113-8656Japan Institute of Engineering Innovation The University of Tokyo2-11 YayoiBunkyo-kuTokyo113-0032Japan Department of Materials Science and Engineering School of Materials and Chemical TechnologyTokyo Institute of Technology2-12-1 OokayamaMeguro-kuTokyo152-8552Japan Research and Services Division of Materials Data and Integrated System(MaDIS) National Institute for Materials Science(NIMS)1-2-1 SengenTsukubaIbaraki305-0047Japan Department of Statistical Science School of Multidisciplinary ScienceThe Graduate University of Advanced Studies(SOKENDAI)10-3 Midori-choTachikawaTokyo190-8562Japan

The spread of data-driven materials research has increased the need for systematically designed materials property ***,the development of polymer databases has lagged far behind other material *** present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric ***,15 different properties were calculated for more than 1000 amorphous *** MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning *** the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying *** to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.

关键词： property calculation dynamics

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A three-dimensional crosslinked chitosan sulfate network binder for high-performance Li-S batteries

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Journal of Energy Chemistry 2021年第5期30卷 171-178页

作者： Jianwen Feng Huan Yi Zhiwen Lei Jun Wang Hongbo Zeng Yonghong Deng Chaoyang Wang Research Institute of Materials Science South China University of TechnologyGuangzhou 510640GuangdongChina Department of Materials Science&Engineering Academy for Advanced Interdisciplinary StudiesGuangdong Provincial Key Laboratory of Energy Materials for Electric PowerSouthern University of Science and Technology(SUSTech)Shenzhen 518055GuangdongChina Department of Chemical and Materials Engineering University of AlbertaEdmontonAB T6G 1H9Canada

Poor cycling performance caused by the shuttle effect of polysulfides is the main obstacle in the development of advanced lithium-sulfur(Li-S)*** polymer binders with polar groups can effectively adsorb polysulfides chemically,thereby suppressing the shuttle ***,a robust three-dimensional crosslinked polymer network,which demonstrates excellent mechanical property and strong affinity for polysulfides,is prepared by the aldimine condensation and coordination *** crosslinked chitosan sulfate network(CCSN)significantly enhances the cycling performance and rate capability of the sulfur *** CCSN-based sulfur cathode exhibits a high initial discharge capacity of 824 m Ah g^(-1) with only 0.082%average capacity loss per cycle at 1 *** a high rate of 4 C,the cathode exhibits a high capacity retention of 84.8%after 300 ***,the CCSN-based sulfur cathode exhibits an excellent cycling performance at a high sulfur loading of 2.5 mg cm^(-2),which indicates the excellent mechanical strength and binding performance of the CCSN binder for high-energy density Li-S *** study demonstrates a viable approach for developing high-performance Li-S batteries for practical application.

关键词： Chitosan Crosslinked binder Polysulfide Lithium-sulfur battery

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Supporting Student Success by Embedding Personal Narratives in engineering Courses 53

Supporting Student Success by Embedding Personal Narratives ...

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53rd IEEE ASEE Frontiers in Education International Conference, FIE 2023

作者： Jankowski, Eric Pakala, Krishna Hagenah, Sara Micron School of Materials Science and Engineering Boise State University Boise United States Boise State University Mechanical and Biomedical Engineering Boise United States Boise State University Curriculum Instruction & Foundational Studies Boise United States

ISBN: (纸本)9798350336429

Student persistence in STEM programs is linked to student sense of belonging and identification with their major or profession. Lack of professional identification and lack of belonging exacerbate departures of Black, Latinx, Native, and Female students from STEM programs, for whom exclusionary department cultures and biased policies have amplified impact. This workshop provides an overview of the science and craft of storytelling which has been developed with The Story Collider. © 2023 IEEE.

关键词： broadening participation diversity storytelling student experience

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Te-hybridized zeolitic imidazolate frameworks-derived core-shell design toward dendrite-free Zn anode for long-term aqueous zinc-ion batteries

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Journal of Colloid and Interface science 2023年 649卷 471-480页

作者： Fu, Yu-Chieh Lin, Tuan-Yue Chen, Yu-Ze Department of Materials Science and Engineering National Cheng Kung University Tainan City70101 Taiwan Program on Key Materials Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan City70101 Taiwan Program on Semiconductor Packaging and Testing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan City70101 Taiwan

Hypothesis: Aqueous zinc-ion batteries (AZIBs) have received considerable attention owing to their safety, low cost, and environmental benignity. However, the side reactions of hydrogen evolution revolution and Zn dendrite growth reduce the Coulombic efficiency and life span of AZIBs. To address these issues, we designed an artificial protective layer of a Te-hybridized core–shell zeolitic imidazolate framework (ZIF). Experiments: A core–shell structure of ZIF-8@ZIF-67 was first developed as a protecting layer on the Zn anode. To improve the poor conductivity of ZIF and its affinity for Zn, the core–shell structure was hybridized with zincophilic Te to increase the surface area and reduce the charge-transfer resistance. Findings: By incorporating metallic Te into ZIF-8 and ZIF-67, the nucleation potential and charge-transfer resistance were significantly reduced, enhancing the ion reaction kinetics and electron migration. Benefiting from the Te-hybridized ZIF-8@ZIF-67-derived nitrogen-doped porous carbon (Te-hybridized ZIF-8@ZIF-67/NC) layer, a full cell of Zn coated with Te-hybridized ZIF-8@ZIF-67/NC//MnO2 exhibited an excellent rate performance of 214 mAh g−1 at an ultrahigh current density of 10 A g−1 and ultralong cycle life (3200 cycles) without the formation of Zn dendrites. © 2023 Elsevier Inc.

关键词： Anodes

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Selectivity of CO_(2)reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts:A combined DFT and microkinetic modeling

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Carbon Resources Conversion 2024年第1期7卷 21-31页

作者： Ahmad Nuruddin Adhitya Gandaryus Saputro Arifin Luthfi Maulana Febdian Rusydi Fiki Taufik Akbar Hadi Teguh Yudistira Hermawan Kresno Dipojono Advanced Functional Materials Research Group Faculty of Industrial TechnologyInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Nanosciences and Nanotechnology Institut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Research Center for Quantum Engineering Design Department of PhysicsFaculty of Science and TechnologyUniversitas AirlanggaSurabaya 60115Indonesia Theoretical High Energy Physics Research Division Faculty of Mathematics and Natural SciencesInstitut Teknologi BandungJl.Ganesha No.10Bandung 40132Indonesia Mechanical Engineering Study Program Institut Teknologi Sumatera(ITERA)South LampungLampungIndonesia Department of Materials Science and Engineering University of CaliforniaBerkeleyBerkeleyCA 94720United States

We study the carbon dioxide reduction reaction(CO_(2)RR)activity and selectivity of Fe single-atom catalyst(Fe-SAC)and Fe dual-atom catalyst(Fe-DAC)active sites at the interior of graphene and the edges of graphitic nanopore by using a combination of DFT calculations and microkinetic *** trend of limiting potentials for CO_(2)RR to produce CO can be described by using either the adsorption energy of COOH,CO,or their ***_(2)RR process with reasonable reaction rates can be achieved only on the active site configurations with weak tendencies toward CO *** efficiency of CO_(2)RR on a catalyst depends on its ability to suppress the parasitic hydrogen evolution reaction(HER),which is directly related to the behavior of H adsorption on the catalyst’s active *** find that the edges of the graphitic nanopore can act as potential adsorption sites for an H atom,and in some cases,the edge site can bind the H atom much stronger than the main Fe *** linear scaling between CO and H adsorptions is broken if this condition is *** condition also allows some edge active site configurations to have their CO_(2)RR limiting potential lower than the HER process favoring CO production over H2 production.

关键词： CO_(2)RR FexNy active site Fe-SAC Fe-DAC Graphitic edges DFT Microkinetic

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Periodic micromagnetic finite element method

arXiv

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arXiv 2024年

作者： Ai, Fangzhou Duan, Jiawei Lomakin, Vitaliy Program in Materials Science and Engineering University of California La Jolla San Diego92093 United States

Periodic micromagnetic finite element method (PM-FEM) is introduced to solve periodic unit cell problems using the Landau-Lifshitz-Gilbert equation. PM-FEM is applicable to general problems with 1D, 2D, and 3D periodicities. PM-FEM is based on a non-periodic FEM-based micromagnetic solver and extends it in several aspects to account for periodicities, including the computation of exchange and magnetostatic fields. For the exchange field, PM-FEM modifies the sparse matrix construction for computing the Laplace operator to include additional elements arising due to the periodicities. For the magnetostatic field, the periodic extensions include modifications in the local operators, such as gradient, divergence, and surface magnetic charges as well as the long-range superposition operator for computing the periodic scalar potential. The local operators are extended to account for the periodicities similar to handling the Laplace operator. For the long-range superposition operator, PM-FEM utilizes a periodic Green’s function (PGF) and fast spatial convolutions. The PGF is computed rapidly via exponentially rapidly convergent sums. The spatial convolutions are accomplished via a modified fast Fourier transform based adaptive integral method that allows calculating spatial convolutions with non-uniform meshes in O(N log N) numerical operations. PM-FEM is implemented on CPU and GPU based computer architectures. PM-FEM allows efficiently handling cases of structures contained withing the periodic unit cell touching or not touching its boundaries as well as structures that protrude beyond the unit cell boundaries. PM-FEM is demonstrated to have about the same or even higher performance than its parent non-periodic code. The demonstrated numerical examples show the efficiency of PM-FEM for highly complex structures with 1D, 2D, and 3D periodicities. © 2024, CC BY-NC-ND.

关键词： Convolution

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Endotaxial Polytype engineering: Enhancement of Incommensurate Charge Density Waves in TaS2

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Microscopy and microanalysis : the official journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada 2023年第1期29卷 1646-1647页

作者： Sung, Suk Hyun Kezer, Pat Agarwal, Nishkarsh Goh, Yin Min Schnitzer, Noah Baggari, Ismail El Sun, Kai Kourkoutis, Lena F. Heron, John T. Hovden, Robert Department of Materials Science and Engineering University of Michigan Ann Arbor MI United States Department of Physics University of Michigan Ann Arbor MI United States Department of Materials Science and Engineering Cornell University Ithaca NY United States Rowland Institute at Harvard University Cambridge MA United States Kavli Institute at Cornell for Nanoscale Science Ithaca NY United States School of Applied and Engineering Physics Cornell University Ithaca NY United States Applied Physics Program University of Michigan Ann Arbor MI United States

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LIPSS formation on Ni surface using mixed near-infrared laser beam harmonics

LIPSS formation on Ni surface using mixed near-infrared lase...

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2023 Sharjah International Conference on Physics of Advanced materials, SICPAM 2023

作者： Khalil, Baha Alnaser, Ali S Materials Science and Engineering Program College of Arts and Sciences American University of Sharjah PO Box 26666 Sharjah United Arab Emirates Department of Physics American University of Sharjah PO Box 26666 Sharjah United Arab Emirates

Generation of laser-induced periodic surface structures (LIPSS) is investigated with femtosecond laser pulses with 1030nm wavelength and its second and its harmonics. The second (λ2ω = 515nm) and third harmonics (λ3ω = 343nm) beams in addition to their combination were utilized to control the period of the LIPSS on a Ni surface. The resulting periodicity of the formed structures was ∼0.42μm, 0.22μm, and 0.33μm respectively for the second harmonic beam, third harmonic beam, and their combination. This method demonstrates a direct way to control the periodicities on a metal target by employing an individual laser beam wavelength to induce a variable range of LIPSS periods. © Published under licence by IOP Publishing Ltd.

关键词： Infrared devices

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High-energy fiber-shaped calcium-ion batteries enable integrated wearable electronics for human body monitoring

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Journal of Energy Chemistry 2024年第12期99卷 661-670页

作者： Yanyan Liu Bing He Jie Pu Minxing Yu Yifu Zhang Changgong Meng Qichong Zhang Jian Wu Lei Wei Zhenghui Pan State Key Laboratory of Fine Chemicals School of ChemistryDalian University of TechnologyDalian 116024LiaoningChina School of Materials Science and Engineering Tongji UniversityShanghai 201804China School of Electrical and Electronic Engineering Nanyang Technological UniversitySingapore 639798Singapore Key Laboratory of Multifunctional Nanomaterials and Smart Systems Suzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesSuzhou 215123JiangsuChina College of Advanced Interdisciplinary Studies National University of Defense TechnologyChangsha 410073HunanChina

Electronic textiles hold the merits of high conformability with the human body and natural surrounding,possessing large market demand and wide application foreground in smart wearable and portable ***,their further application is largely hindered by the shortage of flexible and stable power sources with multifunctional ***,a free-standing ZnHCF@CF electrode(ZnHCF grown on carbon nanotube fiber)with good mechanical deformability and high electrochemical performance for aqueous fiber-shaped calcium ion battery(FCIB)is *** from the unique Ca^(2+)/H^(+)co-insertion mechanism,the ZnHCF@CF cathode can exhibit great ion storage capability within a broadened voltage *** pairing with a polyaniline(PANI)@CF anode,a ZnHCF@CF//PANI@CF FCIB is successfully fabricated,which exhibits a desirable volumetric energy density of 43.2mWh cm^(-3)and maintains superior electrochemical properties under different ***,the high-energy FCIB can be harmoniously integrated with a fiber-shaped strain sensor(FSS)to achieve real-time physiological monitoring on knees during long-running,exhibiting great promise for the practical application of electronic textiles.

关键词： Human body monitoring Wearable electronics Calcium-ion battery High volumetric energy density Strain sensors

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